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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_17118_bgbmin.cif
# energy = 0.937837
#FD = 24.08 T-atoms/1000 Angstroms^3

_cell_length_a           11.0608
_cell_length_b           11.0608
_cell_length_c           5.4307
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06211 0.22278 0.27400
O O_11_1 0.00000 0.17429 1.00000
O O_11_2 0.00000 0.28831 0.50000
O O_11_3 0.11048 0.11048 0.41293
O O_12_1 0.16253 0.32669 0.25742
Si Si2 0.15694 0.36777 0.98627
O O_22_1 0.00000 0.38679 1.00000
O O_22_2 0.22452 0.50000 1.00000
O O_22_3 0.24494 0.24494 0.87713

_iza_sc_Energy_eV_TO2 = 0.937837

_iza_sc_FrameworkDensity = 24.081972

_iza_sc_avgTD10 = 980.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 55 86 124 166 211 261 318 379 445 518 595 
1 4 9 19 37 60 90 127 167 212 263 319 380 447 519 596

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.4.4.8.8_{2}.10_{12}

#MMJT_TO_anneal_parms 19 11.060836961 5.430651743 0.062107886 0.222783438 0.273997764 0.156944183 0.367771541 0.986266513 0.174287397 0.288306988 0.110482078 0.412927816 0.162534072 0.326690753 0.257420375 0.386785465 0.224517756 0.244937283 0.877131060 0.937837074
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 24 0
# 0 25 0
# 0 42 0
# 0 2 1
# 1 26 1
# 1 35 1
# 1 42 1

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111_2_17118 Dupes Run TOTOPOL

CIF file